15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one

C17H13NO3 — CID 163121458

IUPAC15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one
SMILESCN1CC=c2cc(O)c(O)c3c2=C1C(=O)c1ccccc1-3
InChIInChI=1S/C17H13NO3/c1-18-7-6-9-8-12(19)17(21)14-10-4-2-3-5-11(10)16(20)15(18)13(9)14/h2-6,8,19,21H,7H2,1H3
InChIKeyHKBXQKOZOPCELY-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.80
Rot. Bonds

About 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one

15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one (PubChem CID 163121458) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one.

Molecular Properties

Compound Name15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one
PubChem CID163121458
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one
SMILESCN1CC=c2cc(O)c(O)c3c2=C1C(=O)c1ccccc1-3
InChIInChI=1S/C17H13NO3/c1-18-7-6-9-8-12(19)17(21)14-10-4-2-3-5-11(10)16(20)15(18)13(9)14/h2-6,8,19,21H,7H2,1H3
InChIKeyHKBXQKOZOPCELY-UHFFFAOYSA-N
XLogP0.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one?
The IUPAC name of 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one (CID 163121458) is 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one.
What is the SMILES notation for 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one?
The canonical SMILES for 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one is CN1CC=c2cc(O)c(O)c3c2=C1C(=O)c1ccccc1-3.
What is the InChIKey of 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one?
The InChIKey is HKBXQKOZOPCELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-18-7-6-9-8-12(19)17(21)14-10-4-2-3-5-11(10)16(20)15(18)13(9)14/h2-6,8,19,21H,7H2,1H3.
What are the key properties of 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one?
15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one has a molecular weight of 279.29 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),12,14-heptaen-8-one is sourced from PubChem (CID 163121458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).